IJC Exercice: Database for Ionic liquids Structure Formula CationID

IJC Exercice: Database for Ionic liquids
C. Muller, G. Marcou, A. Varnek
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General Schema.
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Structure
Formula
CationID
…
ID
CationID
AnionID
…
Structure
Formula
AnionID
…
Ionic_liquids
Table
Anions
Table
Cations
Table

 Ionic_liquids Table
ID CationID AnionID cation anion Viscosity T_Viscosity date
1 1 1 Bz-COOC2H4N(CH3)3 Tf2N 6570,00 25 01/01/2007
2 2 1 Me2NBz(C2H4OH) Tf2N 762,00 25 01/01/2007
3 3 1 Me2N(C2H4Br)(C2H4OH) Tf2N 626,00 25 01/01/2007
7 6 2 N-butyl-4 picolinium PF6 140,00 45 01/01/2007
202 6 3 4-methyl-N butyl pyridinium BF4 80,85 40 01/01/2007
369 5 3 1-butylpyridinium BF4 01/01/2007
370 5 1 1-butylpyridinium Tf2N 01/01/2007
465 4 2 (butyl)3methylN PF6 01/01/2007
824 8 1 C4-mim Tf2N 05/01/2009
825 8 3 C4-mim BF4 75,00 30 05/01/2009
827 8 2 C4-mim PF6 182,00 30 05/01/2009
 Anions Table
Structure Mol Weight Formula AnionID ShortName LongName
280,15
C2F6NO4S2 1 Tf2N
bis(trifluoromethylsulfonyl)a
zanide
144,96
F6P 2 PF6 hexafluorophosphate
86,81
BF4 3 BF4 tetrafluoroborate

 Cations Table
Structure Mol Weight Formula CationID ShortName LongName
208,28
C12H18NO2 1 Bz-COOC2H4N(CH3)3
2-
benzoyloxyethyl(trimet
hyl)ammonium
180,27
C11H18NO 2 Me2NBz(C2H4OH)
benzyl(2-
hydroxyethyl)dimethyla
mmonium
197,09
C6H15BrNO 3 Me2N(C2H4Br)(C2H4OH)
(2-bromoethyl)(2-
hydroxyethyl)dimethyla
mmonium
200,38
C13H30N 4 MeBu3N
(1-methyl)(1,1,1-
tributyl)ammonium
136,21
C9H14N 5 N-butyl pyridinium 1-butyl-pyridin-1-ium
150,24
C10H16N 6 N-butyl-4 picolinium
1-butyl-4-methylpyridin-
1-ium
139,22
C8H15N2 8 Bumim
1-butyl-3-methyl-1H-
imidazol-3-ium